Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals

URN to cite this document:: urn:nbn:de:bvb:355-epub-294005

Schmalzl, Karin ; Deinzer, Gernot

; Malorny, Michael ; Strauch, Dieter

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Date of publication of this fulltext: 23 Jan 2014 13:54

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Abstract

We compare the results of different ab-initio density-functional methods (Wien97, VASP, ABINIT, PWscf) and approximations for the electronic, structural, and dynamical properties of a variety of single crystals, namely the ionic conductors CaF2, BaF2, ZrO2, and LaF3, and the semiconductors CdS and CdSe. In particular, we have ported the PWscf code to the Hitachi computer. These results are basic ...